# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_audit_block_doi                 10.25505/fiz.icsd.cc247bb2
_database_code_depnum_ccdc_archive 'CCDC 1973253'
loop_
_audit_author_name
_audit_author_address
'Gautier-Luneau Isabelle'
;institut Neel
France
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_date             2010-09-06T22:58:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            La(IO3)3.H2O
_chemical_formula_moiety         'I3 La O10'
_chemical_formula_sum            'I3 La O10'
_chemical_formula_weight         681.61
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.177(1)
_cell_length_b                   13.260(1)
_cell_length_c                   9.786(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.09(1)
_cell_angle_gamma                90
_cell_volume                     916.89(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.56087

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    4.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.025
0 1 0 0.013
1 0 2 0.07
-1 0 -2 0.05
1 0 -1 0.05
-1 0 1 0.05

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.827
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   'Coppens, 1970'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56087
_diffrn_radiation_type           AgK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.025
_diffrn_reflns_number            14449
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         21.39
_diffrn_reflns_theta_full        21.39
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             2096
_reflns_number_gt                1875
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0081P)²+4.1233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2096
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.216

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.6411 1.6148 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.31973(4) 0.14573(2) 0.70432(3) 0.00842(8) Uani 1 1 d . . .
I1 I 0.77028(5) 0.07980(3) 0.54449(4) 0.01076(8) Uani 1 1 d . . .
I2 I -0.02485(5) 0.39762(3) 0.62060(4) 0.00937(8) Uani 1 1 d . . .
I3 I 0.44669(5) 0.36956(3) 0.44587(4) 0.00977(8) Uani 1 1 d . . .
O1 O 0.4912(6) 0.3006(3) 0.8257(4) 0.0185(9) Uani 1 1 d . . .
O11 O 0.6923(6) -0.0497(3) 0.5217(4) 0.0162(8) Uani 1 1 d . . .
O12 O 1.0048(5) 0.0580(3) 0.6410(4) 0.0170(9) Uani 1 1 d . . .
O13 O 0.6547(6) 0.1138(3) 0.6882(4) 0.0188(9) Uani 1 1 d . . .
O21 O 0.1586(6) 0.4602(3) 0.7407(4) 0.0164(9) Uani 1 1 d . . .
O22 O 0.0681(6) 0.4077(3) 0.4582(4) 0.0144(8) Uani 1 1 d . . .
O23 O 0.0367(6) 0.2679(3) 0.6625(5) 0.0200(9) Uani 1 1 d . . .
O31 O 0.3743(6) 0.2464(3) 0.4996(5) 0.0191(9) Uani 1 1 d . . .
O32 O 0.5117(6) 0.4305(3) 0.6120(4) 0.0171(9) Uani 1 1 d . . .
O33 O 0.6861(5) 0.3377(3) 0.4207(4) 0.0155(9) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O13 2.473(4) . ?
La O33 2.483(4) 4_566 ?
La O31 2.495(4) . ?
La O21 2.517(4) 2_546 ?
La O12 2.521(4) 1_455 ?
La O11 2.540(4) 3_656 ?
La O23 2.574(4) . ?
La O1 2.575(4) . ?
La O22 2.880(4) 4_666 ?
I1 O12 1.803(4) . ?
I1 O11 1.808(4) . ?
I1 O13 1.810(4) . ?
I2 O23 1.806(4) . ?
I2 O21 1.806(4) . ?
I2 O22 1.833(4) . ?
I3 O32 1.803(4) . ?
I3 O31 1.819(4) . ?
I3 O33 1.828(4) . ?
O11 La 2.540(4) 3_656 ?
O12 La 2.521(4) 1_655 ?
O21 La 2.517(4) 2_556 ?
O22 La 2.880(4) 4_565 ?
O33 La 2.483(4) 4_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 La O33 126.49(13) . 4_566 ?
O13 La O31 75.48(15) . . ?
O33 La O31 140.90(14) 4_566 . ?
O13 La O21 79.74(14) . 2_546 ?
O33 La O21 85.56(14) 4_566 2_546 ?
O31 La O21 133.01(14) . 2_546 ?
O13 La O12 138.14(14) . 1_455 ?
O33 La O12 77.69(13) 4_566 1_455 ?
O31 La O12 108.05(14) . 1_455 ?
O21 La O12 67.70(13) 2_546 1_455 ?
O13 La O11 75.14(13) . 3_656 ?
O33 La O11 145.87(13) 4_566 3_656 ?
O31 La O11 63.57(13) . 3_656 ?
O21 La O11 71.82(13) 2_546 3_656 ?
O12 La O11 70.28(13) 1_455 3_656 ?
O13 La O23 147.83(15) . . ?
O33 La O23 70.62(14) 4_566 . ?
O31 La O23 76.47(14) . . ?
O21 La O23 131.79(13) 2_546 . ?
O12 La O23 66.60(13) 1_455 . ?
O11 La O23 105.74(14) 3_656 . ?
O13 La O1 76.98(14) . . ?
O33 La O1 76.16(14) 4_566 . ?
O31 La O1 79.28(14) . . ?
O21 La O1 132.39(13) 2_546 . ?
O12 La O1 144.78(13) 1_455 . ?
O11 La O1 137.88(13) 3_656 . ?
O23 La O1 82.63(13) . . ?
O13 La O22 63.36(13) . 4_666 ?
O33 La O22 63.84(12) 4_566 4_666 ?
O31 La O22 131.57(13) . 4_666 ?
O21 La O22 64.51(12) 2_546 4_666 ?
O12 La O22 119.41(13) 1_455 4_666 ?
O11 La O22 123.32(12) 3_656 4_666 ?
O23 La O22 130.06(13) . 4_666 ?
O1 La O22 67.96(12) . 4_666 ?
O12 I1 O11 98.76(19) . . ?
O12 I1 O13 98.38(18) . . ?
O11 I1 O13 99.1(2) . . ?
O23 I2 O21 99.71(19) . . ?
O23 I2 O22 98.88(19) . . ?
O21 I2 O22 101.32(19) . . ?
O32 I3 O31 100.60(19) . . ?
O32 I3 O33 97.13(19) . . ?
O31 I3 O33 98.89(19) . . ?
I1 O11 La 123.1(2) . 3_656 ?
I1 O12 La 140.3(2) . 1_655 ?
I1 O13 La 132.5(2) . . ?
I2 O21 La 126.8(2) . 2_556 ?
I2 O22 La 117.76(18) . 4_565 ?
I2 O23 La 142.2(2) . . ?
I3 O31 La 143.7(2) . . ?
I3 O33 La 127.39(19) . 4_665 ?

# start Validation Reply Form
_vrf_PLAT183_I                   
;
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... 
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... 
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ......
RESPONSE: Cell parameters have been refined with all reflections
;
# end Validation Reply Form

#=== END OF THE CIF FILE
